NPs Basic Information
|
Name |
4-Ethyl-3-methyl-4-penten-2-one
|
| Molecular Formula | C8H14O | |
| IUPAC Name* |
3-methyl-4-methylidenehexan-2-one
|
|
| SMILES |
CCC(=C)C(C)C(=O)C
|
|
| InChI |
InChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h7H,2,5H2,1,3-4H3
|
|
| InChIKey |
ZMJGXVIIRPMPAM-UHFFFAOYSA-N
|
|
| Synonyms |
20690-71-5; 4-Ethyl-3-methyl-4-penten-2-one; 2-Hexanone, 3-methyl-4-methylene-; DTXSID40336875; 3-Methyl-4-methylene-2-hexanone; 4-Ethyl-3-methyl-4-penten-2-one #
|
|
| CAS | 20690-71-5 | |
| PubChem CID | 536968 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 126.2 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.392 | MDCK Permeability: | 0.00001950 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.886 |
| 30% Bioavailability (F30%): | 0.269 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 89.02% |
| Volume Distribution (VD): | 1.711 | Fu: | 16.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.475 | CYP1A2-substrate: | 0.841 |
| CYP2C19-inhibitor: | 0.112 | CYP2C19-substrate: | 0.911 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.463 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.503 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.315 |
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ADMET: Excretion
| Clearance (CL): | 13.04 | Half-life (T1/2): | 0.794 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.601 |
| Drug-inuced Liver Injury (DILI): | 0.395 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.095 |
| Skin Sensitization: | 0.495 | Carcinogencity: | 0.091 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.63 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000225 |  |
0.355 | D0ZK8H |  |
0.355 | ||
| ENC002251 |  |
0.351 | D04MWJ |  |
0.256 | ||
| ENC000010 |  |
0.346 | D07ZTO |  |
0.225 | ||
| ENC000532 |  |
0.345 | D0Z4NI |  |
0.219 | ||
| ENC000237 |  |
0.345 | D0F1GS |  |
0.219 | ||
| ENC001701 |  |
0.324 | D02KBD |  |
0.212 | ||
| ENC000416 |  |
0.324 | D0G4JI |  |
0.207 | ||
| ENC001735 |  |
0.316 | D09PUL |  |
0.207 | ||
| ENC001734 |  |
0.316 | D0XB8P |  |
0.206 | ||
| ENC000186 |  |
0.313 | D0A8CJ |  |
0.205 | ||